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Ba3In3Ge2Pd

Alexandria ALEX

Alex-ID: agm002339331 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Ba3In3Ge2Pd
Alex-ID
agm002339331
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
263.67
ų
Cell a
4.9683
Å
Cell b
7.8282
Å
Cell c
7.8282
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3In3Ge2Pd
Ge
2.00 · 22.2%
Ba
3.00 · 33.3%
Pd
1.00 · 11.1%
In
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0906
eV/atom
Formation energy
-0.4828
eV/atom
Corrected total energy
-32.8501
eV
Raw total energy
-32.8501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6094
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

BaGePd Ba2Ge3Pd BaIn2

Computed at

2019-02-08 13:43:18

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002339331).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm002339331
data_agm002339331
_cell_length_a     4.96830
_cell_length_b     7.82817
_cell_length_c     7.82817
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       263.66868
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ge1 Ge 0.50000 0.33333 0.66667 1.00000
  Ge2 Ge 0.50000 0.66667 0.33333 1.00000
  Ba1 Ba 0.00000 1.00000 0.58501 1.00000
  Ba2 Ba 0.00000 0.58501 1.00000 1.00000
  Ba3 Ba 0.00000 0.41499 0.41499 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.76713 0.76713 1.00000
  In2 In 0.50000 0.23287 0.00000 1.00000
  In3 In 0.50000 0.00000 0.23287 1.00000
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